methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C21H25ClF3NO3 — CID 134959645

IUPACmethyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](C2CCCCC2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C21H25ClF3NO3/c1-20(21(23,24)25)15(17(27)13-8-10-14(22)11-9-13)16(12-6-4-3-5-7-12)26-18(20)19(28)29-2/h8-12,15-16,18,26H,3-7H2,1-2H3/t15-,16-,18+,20-/m0/s1
InChIKeyFKJKLHJGDTZEQD-YTXYEVPYSA-N
MW431.88 g/mol
LogP4.80
Rot. Bonds4

About methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 134959645) has the molecular formula C21H25ClF3NO3 and a molecular weight of 431.88 g/mol. Its IUPAC name is methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID134959645
Molecular FormulaC21H25ClF3NO3
Molecular Weight431.88 g/mol
Exact Mass431.15
IUPAC Namemethyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](C2CCCCC2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C21H25ClF3NO3/c1-20(21(23,24)25)15(17(27)13-8-10-14(22)11-9-13)16(12-6-4-3-5-7-12)26-18(20)19(28)29-2/h8-12,15-16,18,26H,3-7H2,1-2H3/t15-,16-,18+,20-/m0/s1
InChIKeyFKJKLHJGDTZEQD-YTXYEVPYSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530449
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-chlorophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957507
methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959643
methyl (2S,3R,4R,5R)-4-(4-chlorobenzoyl)-3-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962805
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962806
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962807
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962808
methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962809
tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978537
methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978538
tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978541
methyl (2S,3R,4R,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2,3-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125937

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 134959645) is methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](C2CCCCC2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F.
What is the InChIKey of methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is FKJKLHJGDTZEQD-YTXYEVPYSA-N. The full InChI is InChI=1S/C21H25ClF3NO3/c1-20(21(23,24)25)15(17(27)13-8-10-14(22)11-9-13)16(12-6-4-3-5-7-12)26-18(20)19(28)29-2/h8-12,15-16,18,26H,3-7H2,1-2H3/t15-,16-,18+,20-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134959645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).